6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione

C28H29ClN2O5 — CID 136652625

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione (PubChem CID 136652625) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 136652625
• Molecular Formula: C28H29ClN2O5
• Molecular Weight: 509.00 g/mol
• Exact Mass: 508.18
• IUPAC Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccccc4c(=O)[nH]3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C28H29ClN2O5/c1-35-24-11-10-17(14-21(24)29)12-13-28(18-6-2-3-7-18)16-23(32)20(27(34)36-28)15-25-30-22-9-5-4-8-19(22)26(33)31-25/h4-5,8-11,14,18,20H,2-3,6-7,12-13,15-16H2,1H3,(H,30,31,33)
• InChIKey: NTRKZJVFGCQJPF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 98.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.00
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione (CID 136652625) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4ccccc4c(=O)[nH]3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?

The InChIKey is NTRKZJVFGCQJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c1-35-24-11-10-17(14-21(24)29)12-13-28(18-6-2-3-7-18)16-23(32)20(27(34)36-28)15-25-30-22-9-5-4-8-19(22)26(33)31-25/h4-5,8-11,14,18,20H,2-3,6-7,12-13,15-16H2,1H3,(H,30,31,33).

What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione?

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 509.00 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 136652625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).